3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine

C15H18FN — CID 142308800

IUPAC3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine
SMILESC#CCN1CCC(/C=C/C2=CCC(F)C=C2)C1
InChIInChI=1S/C15H18FN/c1-2-10-17-11-9-14(12-17)4-3-13-5-7-15(16)8-6-13/h1,3-7,14-15H,8-12H2/b4-3+
InChIKeySJYTXNPPRNGKHY-ONEGZZNKSA-N
MW231.31 g/mol
LogP2.72
Rot. Bonds3

About 3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine

3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine (PubChem CID 142308800) has the molecular formula C15H18FN and a molecular weight of 231.31 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine
PubChem CID142308800
Molecular FormulaC15H18FN
Molecular Weight231.31 g/mol
Exact Mass231.14
IUPAC Name3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine
SMILESC#CCN1CCC(/C=C/C2=CCC(F)C=C2)C1
InChIInChI=1S/C15H18FN/c1-2-10-17-11-9-14(12-17)4-3-13-5-7-15(16)8-6-13/h1,3-7,14-15H,8-12H2/b4-3+
InChIKeySJYTXNPPRNGKHY-ONEGZZNKSA-N
XLogP2.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine?
The IUPAC name of 3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine (CID 142308800) is 3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine.
What is the SMILES notation for 3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine?
The canonical SMILES for 3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine is C#CCN1CCC(/C=C/C2=CCC(F)C=C2)C1.
What is the InChIKey of 3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine?
The InChIKey is SJYTXNPPRNGKHY-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H18FN/c1-2-10-17-11-9-14(12-17)4-3-13-5-7-15(16)8-6-13/h1,3-7,14-15H,8-12H2/b4-3+.
What are the key properties of 3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine?
3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine has a molecular weight of 231.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorocyclohexa-1,5-dien-1-yl)ethenyl]-1-prop-2-ynylpyrrolidine is sourced from PubChem (CID 142308800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).